N-[(E)-[(4-bromophenyl)-phenylmethylidene]amino]-3-nitrobenzamide
Formula:C20H14N3O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-[(4-bromophenyl)-phenylmethylidene]amino]-3-nitrobenzamide is a drug-like molecule.
| MolName | N-[(E)-[(4-bromophenyl)-phenylmethylidene]amino]-3-nitrobenzamide |
| MolecularFormula | C20H14N3O3Br |
| Smiles | [O-][N+](c1cccc(C(N/N=C(\c2ccccc2)/c(cc2)ccc2Br)=O)c1)=O |
| InChI | InChI=1S/C20H14BrN3O3/c21-17-11-9-15(10-12-17)19(14-5-2-1-3-6-14)22-23-20(25)16-7-4-8-18(13-16)24(26)27/h1-13H,(H,23,25) |
| InChIK | RLAWHSCKSCRQLS-UHFFFAOYSA-N |
| TotalMolweight | 424.253 |
| Molweight | 424.253 |
| MonoisotopicMass | 423.021853 |
| CLogP | 4.2019 |
| CLogS | -6.791 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 287.26 |
| Relative PSA | 0.23125 |
| PolarSurfaceArea | 87.28 |
| Druglikeness | -3.6415 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(E)-[(4-bromophenyl)-phenylmethylidene]amino]-3-nitrobenzamide | 2 - N-[(E)-[(4-bromophenyl)-phenylmethylidene]amino]-3-nitrobenzamide
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